synthesis, ir spectra, crystal structure and dft studies on 1-acetyl-3-(4-chlorophenyl)-5-(4-methylphenyl)-2-pyrazoline合成、红外光谱、晶体结构和dft研究1-acetyl-3 -(4-chlorophenyl)5 -(4-methylphenyl)2-pyrazoline.pdf

Molecules 2008, 13, 2039-2048; DOI: 10.3390/molecule OPEN ACCESS molecules ISSN 1420-3049 /molecules Article Synthesis, IR Spectra, Crystal Structure and DFT Studies on 1-Acetyl-3-(4-Chlorophenyl)-5-(4-Methylphenyl)-2-Pyrazoline Huan-Mei Guo 1, Lin-Tong Wang 2, Jing-Zhang 3, Pu-Su Zhao 3 and Fang-Fang Jian 1, 3, * 1 Microscale Science institute, Weifang College, Weifang Shandong 261061, P. R. China; E-mail: huanmeiguo@163.com (Huan-Mei Guo) 2 Department of Chemistry, Weifang College, Weifang Shandong 261061, P. R. China; E-mail: tonglinwang@163.com (Lin-Tong Wang) 3 New Materials Function Coordination Chemistry Laboratory, Qingdao University of Science and Technology, Qingdao Shandong 266042, P. R. China; E-mails: jing59.zhang@ (Jing- Zhang), zhaopusu@ or zhaopusu@ (Pu-Su Zhao) * Author to whom correspondence should be addressed. E-mail: zhaopusu@163.com; Tel.: +86-0532 Fax: +86-0532 Received: 31 July 2008; in revised form: 19 August 2008 / Accepted: 25 August 2008 / Published: 1 September 2008 Abstract: 1-Acetyl-3-(4-chlorophenyl)-5-(4-methylphenyl)-2-pyrazoline has been synthesized and characterized by elemental analysis, IR and X-ray single crystal diffraction. Density functional (DFT) calculations have been carried out for the title compound by using the B3LYP method at the 6-311G** basis set level. The calculated results show that the predicted geometry can reproduce well the structural parameters.